MolNFT v1 · #71914 · protein
Fragment based discovery and optimisation of bace-1 inhibitors
3MSL · Beta-secretase 1: “Fragment based discovery and optimisation of bace-1 inhibitors”. X-ray diffraction, 2 ligands (EV5, IOD), 1 pocket (best druggability 0.69). MolNFT v1 #71914 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3MSL
- Type
- protein
- Length
- 377 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-secretase 1
- EC
- 3.4.23.46
- UniProt
- P56817
- Ligands
- EV5, IOD
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 377 | 12% helix, 38% strand | P56817 |
Ligands and binding sites
- EV5 · (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide · ligand · chains A
- IOD · Iodide ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 613 | 0.69 | 0.77 | 61 | EV5 |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P56817
- Elsewhere: RCSB PDB 3MSL · PDBe 3MSL · UniProt P56817
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